REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1svh_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.756 174.700 0.094 0.000 1.109 5 T CA 0.000 62.151 62.100 0.085 0.000 1.349 5 T CB 0.000 68.943 68.868 0.124 0.000 0.612 6 T N 0.477 115.090 114.554 0.098 0.000 2.720 6 T HA -0.131 4.219 4.350 0.000 0.000 0.268 6 T C 1.414 176.205 174.700 0.152 0.000 1.037 6 T CA 2.188 64.348 62.100 0.101 0.000 1.144 6 T CB -0.723 68.192 68.868 0.078 0.000 0.864 6 T HN 0.667 nan 8.240 nan 0.000 0.444 7 Y N 2.285 122.629 120.300 0.072 0.000 2.145 7 Y HA -0.058 4.492 4.550 0.000 0.000 0.286 7 Y C 2.561 178.538 175.900 0.129 0.000 1.145 7 Y CA 0.994 59.161 58.100 0.112 0.000 1.148 7 Y CB -0.836 37.667 38.460 0.072 0.000 0.981 7 Y HN 0.174 nan 8.280 nan 0.000 0.507 8 A N 0.301 123.121 122.820 0.000 0.000 1.908 8 A HA -0.201 4.119 4.320 0.000 0.000 0.218 8 A C 1.910 179.436 177.584 -0.097 0.000 1.181 8 A CA 2.046 54.023 52.037 -0.101 0.000 0.627 8 A CB -0.857 18.157 19.000 0.024 0.000 0.818 8 A HN 0.589 nan 8.150 nan 0.000 0.445 9 D N -1.229 119.163 120.400 -0.013 0.000 2.144 9 D HA -0.104 4.536 4.640 0.000 0.000 0.200 9 D C 1.582 177.885 176.300 0.004 0.000 0.978 9 D CA 1.082 55.082 54.000 -0.000 0.000 0.833 9 D CB -0.418 40.404 40.800 0.037 0.000 0.961 9 D HN 0.477 nan 8.370 nan 0.000 0.470 10 F N 1.640 121.520 119.950 -0.117 0.000 2.113 10 F HA -0.135 4.392 4.527 0.000 0.000 0.297 10 F C 2.029 177.733 175.800 -0.161 0.000 1.103 10 F CA 0.900 58.832 58.000 -0.114 0.000 1.248 10 F CB -0.160 38.787 39.000 -0.088 0.000 0.999 10 F HN -0.181 nan 8.300 nan 0.000 0.475 11 I N 0.749 121.079 120.570 -0.400 0.000 2.361 11 I HA -0.203 3.967 4.170 0.000 0.000 0.251 11 I C 2.512 178.431 176.117 -0.329 0.000 1.133 11 I CA 1.416 62.436 61.300 -0.467 0.000 1.413 11 I CB -2.063 35.625 38.000 -0.520 0.000 1.073 11 I HN 0.268 nan 8.210 nan 0.000 0.424 12 A N 0.360 123.037 122.820 -0.238 0.000 2.169 12 A HA 0.007 4.327 4.320 0.000 0.000 0.212 12 A C 1.518 179.008 177.584 -0.157 0.000 1.153 12 A CA 0.526 52.466 52.037 -0.161 0.000 0.756 12 A CB -0.393 18.545 19.000 -0.103 0.000 0.813 12 A HN 0.491 nan 8.150 nan 0.000 0.471 13 S N -1.027 114.547 115.700 -0.209 0.000 2.614 13 S HA 0.411 4.882 4.470 0.000 0.000 0.265 13 S C 1.126 175.616 174.600 -0.184 0.000 1.303 13 S CA 0.101 58.200 58.200 -0.169 0.000 1.000 13 S CB 1.221 64.334 63.200 -0.146 0.000 0.935 13 S HN 0.536 nan 8.310 nan 0.000 0.551 14 G N 0.232 108.963 108.800 -0.115 0.000 3.026 14 G HA2 0.124 4.084 3.960 0.000 0.000 0.208 14 G HA3 0.124 4.084 3.960 0.000 0.000 0.208 14 G C 0.784 175.628 174.900 -0.095 0.000 1.169 14 G CA -0.425 44.617 45.100 -0.096 0.000 0.788 14 G HN 0.684 nan 8.290 nan 0.000 0.533 15 R N 0.378 120.801 120.500 -0.128 0.000 2.748 15 R HA 0.099 4.439 4.340 0.000 0.000 0.395 15 R C 1.339 177.569 176.300 -0.116 0.000 1.128 15 R CA 0.439 56.501 56.100 -0.064 0.000 1.042 15 R CB 0.334 30.658 30.300 0.040 0.000 1.392 15 R HN 0.321 nan 8.270 nan 0.000 0.582 16 T N -3.677 110.707 114.554 -0.284 0.000 3.060 16 T HA 0.139 4.489 4.350 0.000 0.000 0.249 16 T C 1.032 175.689 174.700 -0.072 0.000 1.079 16 T CA -0.029 61.889 62.100 -0.305 0.000 1.013 16 T CB 0.688 69.220 68.868 -0.560 0.000 0.975 16 T HN 0.175 nan 8.240 nan 0.000 0.518 17 G N 0.789 109.557 108.800 -0.054 0.000 2.557 17 G HA2 0.514 4.475 3.960 0.000 0.000 0.292 17 G HA3 0.514 4.475 3.960 0.000 0.000 0.292 17 G C -0.484 174.425 174.900 0.015 0.000 1.237 17 G CA -1.250 43.840 45.100 -0.016 0.000 0.978 17 G HN 0.386 nan 8.290 nan 0.000 0.498 18 R N -0.194 120.315 120.500 0.015 0.000 2.537 18 R HA 0.050 4.390 4.340 0.000 0.000 0.281 18 R C 0.115 176.427 176.300 0.021 0.000 0.988 18 R CA 0.595 56.708 56.100 0.022 0.000 1.077 18 R CB 0.344 30.653 30.300 0.015 0.000 0.932 18 R HN 0.371 nan 8.270 nan 0.000 0.409 19 R N 2.247 122.764 120.500 0.029 0.000 2.368 19 R HA 0.191 4.531 4.340 0.000 0.000 0.302 19 R C -0.403 175.908 176.300 0.019 0.000 1.002 19 R CA -0.767 55.349 56.100 0.027 0.000 0.929 19 R CB 0.882 31.204 30.300 0.037 0.000 1.073 19 R HN 0.475 nan 8.270 nan 0.000 0.464 20 N N 1.146 119.854 118.700 0.014 0.000 2.499 20 N HA 0.230 4.970 4.740 0.000 0.000 0.281 20 N C -0.451 175.066 175.510 0.011 0.000 1.098 20 N CA -0.218 52.838 53.050 0.011 0.000 0.979 20 N CB 1.584 40.076 38.487 0.008 0.000 1.121 20 N HN 0.632 nan 8.380 nan 0.000 0.466 21 A N 1.971 124.797 122.820 0.010 0.000 2.332 21 A HA 0.474 4.794 4.320 0.000 0.000 0.258 21 A C 0.635 178.224 177.584 0.007 0.000 1.087 21 A CA -0.583 51.459 52.037 0.009 0.000 0.802 21 A CB 0.051 19.055 19.000 0.008 0.000 1.042 21 A HN 0.754 nan 8.150 nan 0.000 0.489 22 I N -2.472 118.102 120.570 0.007 0.000 2.793 22 I HA 0.842 5.012 4.170 0.000 0.000 0.313 22 I C 0.105 176.224 176.117 0.005 0.000 0.998 22 I CA -0.429 60.875 61.300 0.006 0.000 1.140 22 I CB 1.048 39.051 38.000 0.006 0.000 1.327 22 I HN 0.827 nan 8.210 nan 0.000 0.491 23 H N 0.000 119.072 119.070 0.004 0.000 2.539 23 H HA 0.000 4.556 4.556 0.000 0.000 0.296 23 H CA 0.000 56.050 56.048 0.003 0.000 1.023 23 H CB 0.000 29.764 29.762 0.003 0.000 1.292 23 H HN 0.000 nan 8.280 nan 0.000 0.496